Making it to the Top 100 is quite some achievement, whether the infamous annual rich lists, the pop music album charts or the most cited research papers of all time. It is this latter category for which Georg Kresse of the Technische Universität Wien in Austria and Jürgen Furthmüller of the Friedrich-Schiller-Universität Jena in Germany can be rightly proud.

Their paper entitled "Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set" and published in 1996 the Elsevier journal Computational Materials Science [Vol 6(1), pp 15-50; DOI: 10.1016/0927-0256(96)00008-0] ranks at number 89 of that Top 100.

To the non-specialist a paper that openly presents "a detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set" may sound rather esoteric. However, this reliable technique can model the behavior of a wide range of technologically important materials: liquid and amorphous semiconductors, liquid simple and transition metals, metallic and semiconducting surfaces, phonons in simple metals, transition metals and semiconductors.

Given its pioneering prowess in the field it is no surprise that it ranks highly. Moreover, along with three other papers by Kresse and colleagues from that decade in which they developed the techniques for the VAMP (Vienna ab-initio molecular-dynamics package) and which are implemented widely in VASP (Vienna Ab initio Simulation Package), it's necessary for users of the package to cite the paper in their research. According to the VASP web page ( VASP is a copyright-protected computer program for atomic scale materials modeling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. It provides an approximation to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations.

The Wikipedia entry tells us that VASP was based on code by MIT's Mike Payne and brought to Vienna in July 1989 by Jürgen Hafner. Furthmüller and Kresse wrote the main program in 1993 and Kresse continues to develop it recently adding extensions for yet more materials systems. It is being used by at least 1400 research groups in academia and industry around the globe under license with the University of Vienna that presumably stipulate the citation of those four initial papers for which the Comput Mater Sci paper is the most prominent. Indeed, the other three papers are also in the Top 100.

David Bradley blogs at Sciencebase Science Blog and tweets @sciencebase, he is author of the popular science book "Deceived Wisdom".

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